5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane

C22H27Br — CID 102481075

IUPAC5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane
SMILESBrC12CC3CC45CC6CC(C7C8CC9CC7(C6)C4C(C9)(C3)C81)C25
InChIInChI=1S/C22H27Br/c23-22-9-12-7-20-5-10-1-13(16(20)22)15-14-2-11-4-19(15,3-10)18(20)21(6-11,8-12)17(14)22/h10-18H,1-9H2
InChIKeyNGCRQLMEOJOKQT-UHFFFAOYSA-N
MW371.36 g/mol
LogP5.26
Rot. Bonds

About 5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane

5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane (PubChem CID 102481075) has the molecular formula C22H27Br and a molecular weight of 371.36 g/mol. Its IUPAC name is 5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane.

Molecular Properties

Compound Name5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane
PubChem CID102481075
Molecular FormulaC22H27Br
Molecular Weight371.36 g/mol
Exact Mass370.13
IUPAC Name5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane
SMILESBrC12CC3CC45CC6CC(C7C8CC9CC7(C6)C4C(C9)(C3)C81)C25
InChIInChI=1S/C22H27Br/c23-22-9-12-7-20-5-10-1-13(16(20)22)15-14-2-11-4-19(15,3-10)18(20)21(6-11,8-12)17(14)22/h10-18H,1-9H2
InChIKeyNGCRQLMEOJOKQT-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.36
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane with MolForge

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Related Compounds

(2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane
CID 18293472
11-bromo-13-oxapentacyclo[7.4.1.14,12.02,7.06,11]pentadecan-1-ol
CID 134862193
11-methyltridecacyclo[13.12.1.11,13.15,24.02,17.03,8.03,25.07,23.08,20.09,19.013,18.021,26.020,30]triacont-9-ene
CID 123695967
1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane
CID 157458971
hexacyclo[6.4.2.13,11.01,6.05,10.011,13]pentadecane
CID 58460580
nonacyclo[10.8.1.12,18.03,16.05,14.05,21.07,11.08,13.015,20]docosane
CID 138395266
(1R,2S,3S,5S,6S,8R,9R,10R)-1,7,7-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecane
CID 124732167
(5S,7R)-3-bromoadamantan-1-amine
CID 97466147
2-bromo-1-azabicyclo[2.2.2]octan-2-amine
CID 66702754
2-methylhexacyclo[7.7.1.13,15.01,12.04,13.06,11]octadecane
CID 123583493
tricyclo[3.3.1.03,7]nonane-3,7-diamine
CID 10855666
(2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 71623652

Frequently Asked Questions

What is the IUPAC name of 5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane?
The IUPAC name of 5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane (CID 102481075) is 5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane.
What is the SMILES notation for 5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane?
The canonical SMILES for 5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane is BrC12CC3CC45CC6CC(C7C8CC9CC7(C6)C4C(C9)(C3)C81)C25.
What is the InChIKey of 5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane?
The InChIKey is NGCRQLMEOJOKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Br/c23-22-9-12-7-20-5-10-1-13(16(20)22)15-14-2-11-4-19(15,3-10)18(20)21(6-11,8-12)17(14)22/h10-18H,1-9H2.
What are the key properties of 5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane?
5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane has a molecular weight of 371.36 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromononacyclo[9.7.1.13,7.13,17.15,9.01,14.02,9.04,15.013,21]docosane is sourced from PubChem (CID 102481075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).